2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid

C17H25NO4 — CID 70072802

IUPAC2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(NCCC(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-17(2,3)11-14(16(21)22)18-10-9-13(15(19)20)12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyAFGPWZLTFQIERM-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.72
Rot. Bonds8

About 2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid

2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid (PubChem CID 70072802) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid
PubChem CID70072802
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(NCCC(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-17(2,3)11-14(16(21)22)18-10-9-13(15(19)20)12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyAFGPWZLTFQIERM-UHFFFAOYSA-N
XLogP2.72
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
CID 67799293
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)butanoic acid
CID 175539402
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid
CID 107152190
(2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid
CID 167496389
3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid
CID 106349646
4-(2,2-dichloroethylamino)-2-phenylbutanoic acid
CID 67280218
2-amino-N-(3,3-dimethyl-1-phenylbutyl)-3,3-dimethylbutanamide
CID 76893437
2-(3,3-dimethylbutylamino)-2-phenylacetic acid
CID 62108848
7-methyl-2-phenyloctanoic acid
CID 83162771
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid (CID 70072802) is 2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid is CC(C)(C)CC(NCCC(C(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid?
The InChIKey is AFGPWZLTFQIERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)11-14(16(21)22)18-10-9-13(15(19)20)12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid?
2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 70072802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).